tert-butyl (NE)-N-[[4-[4-[[4-(diaminomethylideneamino)phenyl]carbamoyl]-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C31H41N7O5 — CID 165118265

IUPACtert-butyl (NE)-N-[[4-[4-[[4-(diaminomethylideneamino)phenyl]carbamoyl]-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCc1cc(C2=CCN(/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)ccc1C(=O)Nc1ccc(N=C(N)N)cc1
InChIInChI=1S/C31H41N7O5/c1-19-18-21(8-13-24(19)25(39)34-22-9-11-23(12-10-22)35-26(32)33)20-14-16-38(17-15-20)27(36-28(40)42-30(2,3)4)37-29(41)43-31(5,6)7/h8-14,18H,15-17H2,1-7H3,(H,34,39)(H4,32,33,35)(H,36,37,40,41)
InChIKeyQJBIPHZHIIZAJX-UHFFFAOYSA-N
MW591.71 g/mol
LogP5.06
Rot. Bonds4

About tert-butyl (NE)-N-[[4-[4-[[4-(diaminomethylideneamino)phenyl]carbamoyl]-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl (NE)-N-[[4-[4-[[4-(diaminomethylideneamino)phenyl]carbamoyl]-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 165118265) has the molecular formula C31H41N7O5 and a molecular weight of 591.71 g/mol. Its IUPAC name is tert-butyl (NE)-N-[[4-[4-[[4-(diaminomethylideneamino)phenyl]carbamoyl]-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[[4-[4-[[4-(diaminomethylideneamino)phenyl]carbamoyl]-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID165118265
Molecular FormulaC31H41N7O5
Molecular Weight591.71 g/mol
Exact Mass591.32
IUPAC Nametert-butyl (NE)-N-[[4-[4-[[4-(diaminomethylideneamino)phenyl]carbamoyl]-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCc1cc(C2=CCN(/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)ccc1C(=O)Nc1ccc(N=C(N)N)cc1
InChIInChI=1S/C31H41N7O5/c1-19-18-21(8-13-24(19)25(39)34-22-9-11-23(12-10-22)35-26(32)33)20-14-16-38(17-15-20)27(36-28(40)42-30(2,3)4)37-29(41)43-31(5,6)7/h8-14,18H,15-17H2,1-7H3,(H,34,39)(H4,32,33,35)(H,36,37,40,41)
InChIKeyQJBIPHZHIIZAJX-UHFFFAOYSA-N
XLogP5.06
TPSA173.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[[4-[4-[[4-(diaminomethylideneamino)phenyl]carbamoyl]-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[[4-[4-[[4-(diaminomethylideneamino)phenyl]carbamoyl]-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 165118265) is tert-butyl (NE)-N-[[4-[4-[[4-(diaminomethylideneamino)phenyl]carbamoyl]-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[[4-[4-[[4-(diaminomethylideneamino)phenyl]carbamoyl]-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[[4-[4-[[4-(diaminomethylideneamino)phenyl]carbamoyl]-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is Cc1cc(C2=CCN(/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)ccc1C(=O)Nc1ccc(N=C(N)N)cc1.
What is the InChIKey of tert-butyl (NE)-N-[[4-[4-[[4-(diaminomethylideneamino)phenyl]carbamoyl]-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is QJBIPHZHIIZAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O5/c1-19-18-21(8-13-24(19)25(39)34-22-9-11-23(12-10-22)35-26(32)33)20-14-16-38(17-15-20)27(36-28(40)42-30(2,3)4)37-29(41)43-31(5,6)7/h8-14,18H,15-17H2,1-7H3,(H,34,39)(H4,32,33,35)(H,36,37,40,41).
What are the key properties of tert-butyl (NE)-N-[[4-[4-[[4-(diaminomethylideneamino)phenyl]carbamoyl]-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl (NE)-N-[[4-[4-[[4-(diaminomethylideneamino)phenyl]carbamoyl]-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 591.71 g/mol, XLogP of 5.06, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[[4-[4-[[4-(diaminomethylideneamino)phenyl]carbamoyl]-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 165118265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).